ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate

C24H20F3N3O4S — CID 58869829

IUPACethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCC2c3c(F)ccc(F)c3C(=O)N2Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H20F3N3O4S/c1-2-34-23(33)17-12-35-24(28-17)29-19(31)10-9-18-20-15(26)7-8-16(27)21(20)22(32)30(18)11-13-3-5-14(25)6-4-13/h3-8,12,18H,2,9-11H2,1H3,(H,28,29,31)
InChIKeyQSRISDRCQIXWIA-UHFFFAOYSA-N
MW503.50 g/mol
LogP4.85
Rot. Bonds8

About ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate (PubChem CID 58869829) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate
PubChem CID58869829
Molecular FormulaC24H20F3N3O4S
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC Nameethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCC2c3c(F)ccc(F)c3C(=O)N2Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H20F3N3O4S/c1-2-34-23(33)17-12-35-24(28-17)29-19(31)10-9-18-20-15(26)7-8-16(27)21(20)22(32)30(18)11-13-3-5-14(25)6-4-13/h3-8,12,18H,2,9-11H2,1H3,(H,28,29,31)
InChIKeyQSRISDRCQIXWIA-UHFFFAOYSA-N
XLogP4.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate (CID 58869829) is ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CCC2c3c(F)ccc(F)c3C(=O)N2Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is QSRISDRCQIXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-2-34-23(33)17-12-35-24(28-17)29-19(31)10-9-18-20-15(26)7-8-16(27)21(20)22(32)30(18)11-13-3-5-14(25)6-4-13/h3-8,12,18H,2,9-11H2,1H3,(H,28,29,31).
What are the key properties of ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58869829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).